Allethrin_RS_CONF102_octanol

Title:	Allethrin_RS_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453690
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF102_octanol
O	-0.032150	0.295381	0.261857
O	1.276967	-1.073234	-0.932232
O	-4.407964	-0.310294	1.601475
C	3.403589	1.178979	-0.801341
C	3.567354	0.436613	0.478478
C	2.177053	0.919848	0.053567
C	3.599156	0.485443	-2.127009
C	3.855608	2.620620	-0.825825
C	3.923124	-1.004207	0.523632
C	1.137086	-0.064774	-0.284305
C	3.522363	-1.865902	1.461229
C	-1.173084	-0.551989	0.111823
C	2.600143	-1.498017	2.582464
C	3.964303	-3.296913	1.445154
C	-2.000973	-0.547921	1.389003
C	-2.097439	-0.018189	-0.956001
C	-3.354809	0.108124	-0.502294
C	-3.406395	-0.255244	0.920128
C	-1.586092	0.254746	-2.320414
C	-4.578209	0.574764	-1.222688
C	-4.870813	2.007804	-0.883584
C	-5.918108	2.421095	-0.181513
H	3.959027	1.024898	1.304864
H	1.803975	1.777450	0.601215
H	2.974107	0.943694	-2.896064
H	4.638361	0.596790	-2.443706
H	3.375889	-0.577049	-2.109891
H	3.313443	3.189078	-1.584308
H	3.700959	3.116012	0.133977
H	4.919793	2.684179	-1.062465
H	4.583642	-1.366956	-0.258902
H	-0.853323	-1.563070	-0.150582
H	2.324857	-0.444217	2.590495
H	3.054200	-1.729737	3.550242
H	1.677568	-2.084183	2.529827
H	3.104306	-3.971347	1.412429
H	4.519071	-3.549285	2.352923
H	4.600111	-3.521956	0.588729
H	-1.681671	0.248323	2.066132
H	-1.951409	-1.486484	1.941684
H	-1.110969	-0.635067	-2.738775
H	-2.371930	0.575972	-3.001251
H	-0.824244	1.037927	-2.301500
H	-5.428117	-0.054726	-0.948199
H	-4.440741	0.471073	-2.301426
H	-4.142746	2.733614	-1.234880
H	-6.068844	3.470161	0.040266
H	-6.664211	1.730980	0.195488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.429082
O1	C10	1.339820
O2	C10	1.206801
O3	C18	1.212602
C4	C5	1.488577
C4	C8	1.511042
C4	C6	1.517368
C4	C7	1.508852
C5	H23	1.087383
C5	C6	1.531993
C5	C9	1.484781
C6	H24	1.083784
C6	C10	1.471451
C7	H26	1.092082
C7	H25	1.091845
C7	H27	1.085832
C8	H29	1.091123
C8	H30	1.092029
C8	H28	1.091963
C9	H31	1.086384
C9	C11	1.334997
C11	C14	1.497786
C11	C13	1.497664
C12	H32	1.092423
C12	C15	1.522040
C12	C16	1.509842
C13	H35	1.094306
C13	H34	1.093826
C13	H33	1.089193
C14	H37	1.093391
C14	H38	1.090119
C14	H36	1.093402
C15	H39	1.092914
C15	H40	1.090327
C15	C18	1.510203
C16	C17	1.342678
C16	C19	1.482428
C17	C18	1.469007
C17	C20	1.494466
C19	H42	1.088240
C19	H43	1.092768
C19	H41	1.092032
C20	C21	1.501403
C20	H45	1.092394
C20	H44	1.092678
C21	C22	1.326853
C21	H46	1.086412
C22	H47	1.082796
C22	H48	1.084001

Solvation input


CPCM Dielectric	-0.03019928Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42570981	Eh
Nuclear Repulsion	1823.49687639	Eh
Electronic Energy	-2788.92258620	Eh
One Electron Energy	-4933.51829033	Eh
Two Electron Energy	2144.59570413	Eh
Potential Energy	-1926.41996194	Eh
Kinetic Energy	960.99425213	Eh
Virial Ratio	2.00461133
Dispersion correction	-0.023731170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93391	-14.30329	1.63062
y	1.78313	-1.10204	0.68109
z	-3.27418	2.52501	-0.74918
μ [Debye]			4.87871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42570981	Eh
Final Single Point Energy	-965.44944098
CPCM Dielectric	-0.03019928	Eh
Nuclear Repulsion	1823.49687639	Eh
Dispersion correction	-0.023731170	Eh

Report data

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